Počet záznamů: 1
Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process
- 1.0331212 - ÚOCHB 2010 RIV GB eng J - Článek v odborném periodiku
Pulido, Maria Angeles - Nachtigall, Petr
Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process.
Physical Chemistry Chemical Physics. Roč. 11, č. 9 (2009), s. 1447-1458. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR GA203/06/0324; GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: zeolites * deNOx * DFT
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.116, rok: 2009
The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites.
Trvalý link: http://hdl.handle.net/11104/0176791
Počet záznamů: 1